data_8DU # _chem_comp.id 8DU _chem_comp.name "N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 Cl N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-15 _chem_comp.pdbx_modified_date 2018-06-29 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 400.812 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8DU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5XRB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 8DU C01 C1 C 0 1 Y N N -34.294 12.515 22.818 -4.255 -1.816 0.134 C01 8DU 1 8DU C02 C2 C 0 1 Y N N -35.498 12.070 23.351 -3.495 -2.975 0.172 C02 8DU 2 8DU C03 C3 C 0 1 Y N N -35.490 11.354 24.541 -2.113 -2.898 0.126 C03 8DU 3 8DU C04 C4 C 0 1 Y N N -34.293 11.070 25.176 -1.487 -1.650 0.041 C04 8DU 4 8DU C05 C5 C 0 1 Y N N -33.092 11.522 24.648 -2.259 -0.489 0.003 C05 8DU 5 8DU C06 C6 C 0 1 Y N N -33.105 12.236 23.459 -3.635 -0.574 0.049 C06 8DU 6 8DU C10 C7 C 0 1 Y N N -34.261 10.247 26.421 -0.009 -1.562 -0.008 C10 8DU 7 8DU O12 O1 O 0 1 Y N N -34.636 9.420 28.411 1.992 -2.175 -0.040 O12 8DU 8 8DU C13 C8 C 0 1 Y N N -33.728 8.622 27.928 2.104 -0.840 -0.110 C13 8DU 9 8DU O07 O2 O 0 1 N N N -36.669 10.971 25.127 -1.367 -4.033 0.163 O07 8DU 10 8DU O08 O3 O 0 1 N N N -34.277 13.186 21.620 -5.611 -1.894 0.174 O08 8DU 11 8DU CL1 CL1 CL 0 0 N N N -31.638 12.892 22.827 -4.594 0.872 0.002 CL1 8DU 12 8DU N11 N1 N 0 1 Y N N -34.963 10.374 27.547 0.849 -2.555 0.013 N11 8DU 13 8DU C14 C9 C 0 1 Y N N -33.410 9.079 26.605 0.811 -0.341 -0.097 C14 8DU 14 8DU C15 C10 C 0 1 Y N N -32.449 8.496 25.630 0.363 1.071 -0.159 C15 8DU 15 8DU C16 C11 C 0 1 Y N N -32.855 8.099 24.355 -0.371 1.524 -1.255 C16 8DU 16 8DU C17 C12 C 0 1 Y N N -31.939 7.538 23.472 -0.791 2.837 -1.307 C17 8DU 17 8DU C18 C13 C 0 1 Y N N -30.629 7.327 23.884 -0.483 3.707 -0.270 C18 8DU 18 8DU C19 C14 C 0 1 Y N N -30.241 7.698 25.164 0.248 3.259 0.822 C19 8DU 19 8DU C20 C15 C 0 1 Y N N -31.149 8.268 26.040 0.670 1.947 0.880 C20 8DU 20 8DU O21 O4 O 0 1 N N N -29.692 6.776 23.037 -0.898 5.000 -0.324 O21 8DU 21 8DU C22 C16 C 0 1 N N N -30.064 6.441 21.749 -0.546 5.841 0.776 C22 8DU 22 8DU N23 N2 N 0 1 N N N -33.102 7.541 28.617 3.276 -0.106 -0.180 N23 8DU 23 8DU C24 C17 C 0 1 N N N -32.890 6.236 28.071 4.467 -0.738 -0.183 C24 8DU 24 8DU C25 C18 C 0 1 N N N -33.550 5.841 26.787 5.743 0.060 -0.260 C25 8DU 25 8DU C26 C19 C 0 1 N N N -33.978 4.408 26.785 7.062 -0.715 -0.258 C26 8DU 26 8DU C27 C20 C 0 1 N N N -32.755 4.823 26.032 6.639 0.081 0.980 C27 8DU 27 8DU O28 O5 O 0 1 N N N -32.376 5.395 28.799 4.511 -1.948 -0.124 O28 8DU 28 8DU H1 H1 H 0 1 N N N -36.429 12.279 22.845 -3.981 -3.937 0.237 H1 8DU 29 8DU H2 H2 H 0 1 N N N -32.160 11.321 25.156 -1.779 0.476 -0.062 H2 8DU 30 8DU H3 H3 H 0 1 N N N -36.485 10.494 25.928 -1.178 -4.408 -0.707 H3 8DU 31 8DU H4 H4 H 0 1 N N N -33.383 13.419 21.399 -5.980 -1.872 1.067 H4 8DU 32 8DU H5 H5 H 0 1 N N N -33.884 8.228 24.053 -0.610 0.847 -2.062 H5 8DU 33 8DU H6 H6 H 0 1 N N N -32.244 7.268 22.472 -1.359 3.188 -2.155 H6 8DU 34 8DU H7 H7 H 0 1 N N N -29.220 7.540 25.480 0.486 3.939 1.627 H7 8DU 35 8DU H8 H8 H 0 1 N N N -30.842 8.534 27.041 1.235 1.599 1.732 H8 8DU 36 8DU H9 H9 H 0 1 N N N -29.200 6.017 21.216 -0.972 5.435 1.694 H9 8DU 37 8DU H10 H10 H 0 1 N N N -30.874 5.698 21.783 0.539 5.885 0.868 H10 8DU 38 8DU H11 H11 H 0 1 N N N -30.414 7.341 21.223 -0.938 6.844 0.607 H11 8DU 39 8DU H12 H12 H 0 1 N N N -32.788 7.708 29.552 3.241 0.862 -0.227 H12 8DU 40 8DU H13 H13 H 0 1 N N N -34.143 6.584 26.233 5.694 0.969 -0.861 H13 8DU 41 8DU H14 H14 H 0 1 N N N -34.884 4.105 26.239 7.007 -1.802 -0.201 H14 8DU 42 8DU H15 H15 H 0 1 N N N -33.882 3.804 27.699 7.881 -0.316 -0.857 H15 8DU 43 8DU H16 H16 H 0 1 N N N -31.759 4.525 26.393 7.180 1.002 1.195 H16 8DU 44 8DU H17 H17 H 0 1 N N N -32.761 4.826 24.932 6.306 -0.483 1.851 H17 8DU 45 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 8DU O08 C01 SING N N 1 8DU C22 O21 SING N N 2 8DU C01 C02 DOUB Y N 3 8DU C01 C06 SING Y N 4 8DU CL1 C06 SING N N 5 8DU O21 C18 SING N N 6 8DU C02 C03 SING Y N 7 8DU C06 C05 DOUB Y N 8 8DU C17 C18 DOUB Y N 9 8DU C17 C16 SING Y N 10 8DU C18 C19 SING Y N 11 8DU C16 C15 DOUB Y N 12 8DU C03 O07 SING N N 13 8DU C03 C04 DOUB Y N 14 8DU C05 C04 SING Y N 15 8DU C19 C20 DOUB Y N 16 8DU C04 C10 SING N N 17 8DU C15 C20 SING Y N 18 8DU C15 C14 SING N N 19 8DU C27 C26 SING N N 20 8DU C27 C25 SING N N 21 8DU C10 C14 SING Y N 22 8DU C10 N11 DOUB Y N 23 8DU C14 C13 DOUB Y N 24 8DU C26 C25 SING N N 25 8DU C25 C24 SING N N 26 8DU N11 O12 SING Y N 27 8DU C13 O12 SING Y N 28 8DU C13 N23 SING N N 29 8DU C24 N23 SING N N 30 8DU C24 O28 DOUB N N 31 8DU C02 H1 SING N N 32 8DU C05 H2 SING N N 33 8DU O07 H3 SING N N 34 8DU O08 H4 SING N N 35 8DU C16 H5 SING N N 36 8DU C17 H6 SING N N 37 8DU C19 H7 SING N N 38 8DU C20 H8 SING N N 39 8DU C22 H9 SING N N 40 8DU C22 H10 SING N N 41 8DU C22 H11 SING N N 42 8DU N23 H12 SING N N 43 8DU C25 H13 SING N N 44 8DU C26 H14 SING N N 45 8DU C26 H15 SING N N 46 8DU C27 H16 SING N N 47 8DU C27 H17 SING N N 48 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 8DU InChI InChI 1.03 "InChI=1S/C20H17ClN2O5/c1-27-12-6-4-10(5-7-12)17-18(13-8-14(21)16(25)9-15(13)24)23-28-20(17)22-19(26)11-2-3-11/h4-9,11,24-25H,2-3H2,1H3,(H,22,26)" 8DU InChIKey InChI 1.03 DWCUAHBOVUBFHQ-UHFFFAOYSA-N 8DU SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(Cl)c(O)cc4O" 8DU SMILES CACTVS 3.385 "COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(Cl)c(O)cc4O" 8DU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)c2c(noc2NC(=O)C3CC3)c4cc(c(cc4O)O)Cl" 8DU SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)c2c(noc2NC(=O)C3CC3)c4cc(c(cc4O)O)Cl" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 8DU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8DU "Create component" 2017-06-15 PDBJ 8DU "Initial release" 2018-07-04 RCSB #